3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C22H28N6O7S — CID 18255951

About 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18255951) has the molecular formula C22H28N6O7S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18255951
• Molecular Formula: C22H28N6O7S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.17
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H28N6O7S/c23-14(10-36)19(31)26-16(8-18(29)30)21(33)27-15(6-12-4-2-1-3-5-12)20(32)28-17(22(34)35)7-13-9-24-11-25-13/h1-5,9,11,14-17,36H,6-8,10,23H2,(H,24,25)(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: IQHPUHCTYZRTPF-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18255951) is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is IQHPUHCTYZRTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7S/c23-14(10-36)19(31)26-16(8-18(29)30)21(33)27-15(6-12-4-2-1-3-5-12)20(32)28-17(22(34)35)7-13-9-24-11-25-13/h1-5,9,11,14-17,36H,6-8,10,23H2,(H,24,25)(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 520.57 g/mol, XLogP of -1.53, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18255951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).